ethyl 3-(2-ethoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate

C20H22F3NO6S — CID 174236136

IUPACethyl 3-(2-ethoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
SMILESCCOC(=O)CC(NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccccc1OCC
InChIInChI=1S/C20H22F3NO6S/c1-3-28-18-8-6-5-7-16(18)17(13-19(25)29-4-2)24-31(26,27)15-11-9-14(10-12-15)30-20(21,22)23/h5-12,17,24H,3-4,13H2,1-2H3
InChIKeySFMKHSGPJPPQAD-UHFFFAOYSA-N
MW461.46 g/mol
LogP3.96
Rot. Bonds10

About ethyl 3-(2-ethoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate

ethyl 3-(2-ethoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate (PubChem CID 174236136) has the molecular formula C20H22F3NO6S and a molecular weight of 461.46 g/mol. Its IUPAC name is ethyl 3-(2-ethoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-(2-ethoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
PubChem CID174236136
Molecular FormulaC20H22F3NO6S
Molecular Weight461.46 g/mol
Exact Mass461.11
IUPAC Nameethyl 3-(2-ethoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
SMILESCCOC(=O)CC(NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccccc1OCC
InChIInChI=1S/C20H22F3NO6S/c1-3-28-18-8-6-5-7-16(18)17(13-19(25)29-4-2)24-31(26,27)15-11-9-14(10-12-15)30-20(21,22)23/h5-12,17,24H,3-4,13H2,1-2H3
InChIKeySFMKHSGPJPPQAD-UHFFFAOYSA-N
XLogP3.96
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 164862354
ethyl (3S)-3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 164861943
ethyl (3S)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-3-[3-(trifluoromethyl)phenyl]propanoate
CID 164861953
diethyl 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanedioate
CID 3716840
ethyl (3R)-3-(4-ethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7045147
ethyl 3-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]butanoate
CID 2809519
N-[1-(2-methoxyphenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 4828145
[(2S)-2-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamic acid
CID 170430265
ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
ethyl 2-[4-[(2-ethoxyphenyl)sulfamoyl]phenoxy]acetate
CID 126143243
N-[4-(2-methylphenoxy)but-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90575449
ethyl 5-[(4-methylphenyl)sulfonylamino]-3-oxo-5-phenylpentanoate
CID 102079264

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-ethoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate?
The IUPAC name of ethyl 3-(2-ethoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate (CID 174236136) is ethyl 3-(2-ethoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate.
What is the SMILES notation for ethyl 3-(2-ethoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate?
The canonical SMILES for ethyl 3-(2-ethoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate is CCOC(=O)CC(NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccccc1OCC.
What is the InChIKey of ethyl 3-(2-ethoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate?
The InChIKey is SFMKHSGPJPPQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO6S/c1-3-28-18-8-6-5-7-16(18)17(13-19(25)29-4-2)24-31(26,27)15-11-9-14(10-12-15)30-20(21,22)23/h5-12,17,24H,3-4,13H2,1-2H3.
What are the key properties of ethyl 3-(2-ethoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate?
ethyl 3-(2-ethoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate has a molecular weight of 461.46 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-ethoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 174236136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).